RefChem:1052578
TL;DR: RefChem:1052578 (CAS 87813-80-7) is a chemical compound with molecular formula C32H39N7O9 and molecular weight 665.28 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-N,4-N-bis[(E)-but-2-enyl]-1,3,5-triazine-2,4-diamine;bis((E)-but-2-enedioic acid)
Also Known As: 1-(4,6-Bis-crotylamino-s-triazin-2-yl)-4-(benzofuran-2-ylmethyl)piperazine difumarate, 1,3,5-Triazine-2,4-diamine, 6-(4-(2-benzofuranylmethyl)-1-piperazinyl)-N,N'-di-2-butenyl-, (E)-2-butenedioate (1:2), 6-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-N,4-N-bis[(E)-but-2-enyl]-1,3,5-triazine-2,4-diamine; (E)-but-2-enedioic acid, RefChem:1052578
| Molecular Formula | C32H39N7O9 |
|---|---|
| Molecular Weight | 665.28 g/mol |
| LogP | 3.3396 |
| Topological Polar Surface Area | 231.55 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 13 |
| Exact Mass | 665.28094 |
| Heavy Atoms | 48 |
| Complexity | 1491.5835 |
Chemical Identifiers
| CAS Number | 87813-80-7 |
|---|---|
| SMILES | C/C=C/CNC1=NC(=NC(=N1)N2CCN(CC2)CC3=CC4=CC=CC=C4O3)NC/C=C/C.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O |
Product Overview
RefChem:1052578 (CAS 87813-80-7), with molecular formula C32H39N7O9 and molecular weight 665.28 g/mol. IUPAC: 6-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-N,4-N-bis[(E)-but-2-enyl]-1,3,5-triazine-2,4-diamine;bis((E)-but-2-enedioic acid).
Chemical Property Profile of RefChem:1052578
Property Insights of RefChem:1052578
The XLogP value of 3.3396 indicates that RefChem:1052578 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 231.55 Ų indicates high polarity, suggesting RefChem:1052578 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:1052578 has 6 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:1052578?
The CAS number of RefChem:1052578 is 87813-80-7.
What is the molecular formula of RefChem:1052578?
The molecular formula of RefChem:1052578 is C32H39N7O9.
What is the molecular weight of RefChem:1052578?
The molecular weight of RefChem:1052578 is 665.28 g/mol.
Where can I buy RefChem:1052578?
You can request a quote for RefChem:1052578 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1052578?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1052578 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.